4-({4-methyl-5-[1-(3-methylpyrazin-2-yl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)morpholine

• ChemBase ID: 511605
• Molecular Formular: C18H27N7O
• Molecular Mass: 357.45328
• Monoisotopic Mass: 357.22770852
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(c2nccnc2C)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)c1nccnc1C)CN1CCOCC1
• InChI: InChI=1S/C18H27N7O/c1-14-17(20-6-5-19-14)25-7-3-4-15(12-25)18-22-21-16(23(18)2)13-24-8-10-26-11-9-24/h5-6,15H,3-4,7-13H2,1-2H3
• InChIKey: LMIFZBWXNHGUQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({4-methyl-5-[1-(3-methylpyrazin-2-yl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)morpholine
• IUPAC Traditional name: 4-({4-methyl-5-[1-(3-methylpyrazin-2-yl)piperidin-3-yl]-1,2,4-triazol-3-yl}methyl)morpholine
• Synonyms: 4-({4-methyl-5-[1-(3-methylpyrazin-2-yl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)morpholine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 0
• Log P: 0.61
• LOG S: -1.32
• Polar Surface Area: 72.2 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.21353996
• LogD (pH = 7.4): -0.13976197
• Log P: -0.13873596
• Molar Refractivity: 102.1726 cm^3
• Polarizability: 37.84801 Å^3
• Polar Surface Area: 72.2 Å^2
• Rotatable Bonds: 4